2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole

C56H42F4IrN2O2-2 — CID 171468469

IUPAC2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccc(C(F)(F)F)cc5)ccc34)oc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C44H33F3NO2.C12H9FN.Ir/c1-25(2)36-22-30(27-10-6-5-7-11-27)23-37(26(3)4)40(36)34-13-9-15-38-42(34)50-43(48-38)35-14-8-12-33-32-21-18-29(24-39(32)49-41(33)35)28-16-19-31(20-17-28)44(45,46)47;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-26H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyASRSSGDSRMEYPU-ICMJTWPQSA-N
MW1046.19 g/mol
LogP16.45
Rot. Bonds8

About 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole

2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole (PubChem CID 171468469) has the molecular formula C56H42F4IrN2O2-2 and a molecular weight of 1046.19 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole
PubChem CID171468469
Molecular FormulaC56H42F4IrN2O2-2
Molecular Weight1046.19 g/mol
Exact Mass1046.30
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccc(C(F)(F)F)cc5)ccc34)oc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C44H33F3NO2.C12H9FN.Ir/c1-25(2)36-22-30(27-10-6-5-7-11-27)23-37(26(3)4)40(36)34-13-9-15-38-42(34)50-43(48-38)35-14-8-12-33-32-21-18-29(24-39(32)49-41(33)35)28-16-19-31(20-17-28)44(45,46)47;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-26H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;
InChIKeyASRSSGDSRMEYPU-ICMJTWPQSA-N
XLogP16.45
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.19
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole (CID 171468469) is 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccc(C(F)(F)F)cc5)ccc34)oc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole?
The InChIKey is ASRSSGDSRMEYPU-ICMJTWPQSA-N. The full InChI is InChI=1S/C44H33F3NO2.C12H9FN.Ir/c1-25(2)36-22-30(27-10-6-5-7-11-27)23-37(26(3)4)40(36)34-13-9-15-38-42(34)50-43(48-38)35-14-8-12-33-32-21-18-29(24-39(32)49-41(33)35)28-16-19-31(20-17-28)44(45,46)47;1-9-2-7-12(14-8-9)10-3-5-11(13)6-4-10;/h5-13,15-26H,1-4H3;2-3,5-8H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole?
2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole has a molecular weight of 1046.19 g/mol, XLogP of 16.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;iridium;7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 171468469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).